4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid

C35H29NO9 — CID 101110675

IUPAC4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)[C@H]2[C@@H](Cc3ccc(O)cc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H29NO9/c37-28-15-11-22(12-16-28)18-29-31(35(43)45-21-24-9-13-26(14-10-24)33(40)41)36(32(29)39)30(38)19-25-7-4-8-27(17-25)34(42)44-20-23-5-2-1-3-6-23/h1-17,29,31,37H,18-21H2,(H,40,41)/t29-,31-/m1/s1
InChIKeyBKNCYIFYRFRKBP-BVRKHOPBSA-N
MW607.62 g/mol
LogP4.33
Rot. Bonds11

About 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid

4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid (PubChem CID 101110675) has the molecular formula C35H29NO9 and a molecular weight of 607.62 g/mol. Its IUPAC name is 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid
PubChem CID101110675
Molecular FormulaC35H29NO9
Molecular Weight607.62 g/mol
Exact Mass607.18
IUPAC Name4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)[C@H]2[C@@H](Cc3ccc(O)cc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H29NO9/c37-28-15-11-22(12-16-28)18-29-31(35(43)45-21-24-9-13-26(14-10-24)33(40)41)36(32(29)39)30(38)19-25-7-4-8-27(17-25)34(42)44-20-23-5-2-1-3-6-23/h1-17,29,31,37H,18-21H2,(H,40,41)/t29-,31-/m1/s1
InChIKeyBKNCYIFYRFRKBP-BVRKHOPBSA-N
XLogP4.33
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid (CID 101110675) is 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid is O=C(O)c1ccc(COC(=O)[C@H]2[C@@H](Cc3ccc(O)cc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid?
The InChIKey is BKNCYIFYRFRKBP-BVRKHOPBSA-N. The full InChI is InChI=1S/C35H29NO9/c37-28-15-11-22(12-16-28)18-29-31(35(43)45-21-24-9-13-26(14-10-24)33(40)41)36(32(29)39)30(38)19-25-7-4-8-27(17-25)34(42)44-20-23-5-2-1-3-6-23/h1-17,29,31,37H,18-21H2,(H,40,41)/t29-,31-/m1/s1.
What are the key properties of 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid?
4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid has a molecular weight of 607.62 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid is sourced from PubChem (CID 101110675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).